PubChemLite - 510761-52-1 (C25H20N6O2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CNC(=O)C2=CC3=C(N=C4C=CC=CN4C3=O)N(C2=N)CC5=CN=CC=C5

InChI

InChI=1S/C25H20N6O2/c26-22-19(24(32)28-15-17-7-2-1-3-8-17)13-20-23(31(22)16-18-9-6-11-27-14-18)29-21-10-4-5-12-30(21)25(20)33/h1-14,26H,15-16H2,(H,28,32)

InChIKey

DHZLXICVUXSSLM-UHFFFAOYSA-N

Compound name

N-benzyl-6-imino-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	437.17204	205.9
[M+Na]+	459.15398	215.0
[M-H]-	435.15748	212.4
[M+NH4]+	454.19858	210.2
[M+K]+	475.12792	205.6
[M+H-H2O]+	419.16202	191.7
[M+HCOO]-	481.16296	224.0
[M+CH3COO]-	495.17861	213.4
[M+Na-2H]-	457.13943	214.5
[M]+	436.16421	206.8
[M]-	436.16531	206.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.17204

205.9

[M+Na]+

459.15398

215.0

[M-H]-

435.15748

212.4

[M+NH4]+

454.19858

210.2

[M+K]+

475.12792

205.6

[M+H-H2O]+

419.16202

191.7

[M+HCOO]-

481.16296

224.0

[M+CH3COO]-

495.17861

213.4

[M+Na-2H]-

457.13943

214.5

[M]+

436.16421

206.8

[M]-

436.16531

206.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

510761-52-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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